(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

C24H20Cl2O4 — CID 19558757

IUPAC(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccc(OC)c2OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H20Cl2O4/c1-28-19-10-7-17(8-11-19)22(27)13-9-18-4-3-5-23(29-2)24(18)30-15-16-6-12-20(25)21(26)14-16/h3-14H,15H2,1-2H3/b13-9+
InChIKeyKDVOAVMSTPLGII-UKTHLTGXSA-N
MW443.33 g/mol
LogP6.49
Rot. Bonds8

About (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 19558757) has the molecular formula C24H20Cl2O4 and a molecular weight of 443.33 g/mol. Its IUPAC name is (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID19558757
Molecular FormulaC24H20Cl2O4
Molecular Weight443.33 g/mol
Exact Mass442.07
IUPAC Name(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccc(OC)c2OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H20Cl2O4/c1-28-19-10-7-17(8-11-19)22(27)13-9-18-4-3-5-23(29-2)24(18)30-15-16-6-12-20(25)21(26)14-16/h3-14H,15H2,1-2H3/b13-9+
InChIKeyKDVOAVMSTPLGII-UKTHLTGXSA-N
XLogP6.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19543164
(E)-1-cyclopropyl-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one
CID 19558963
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 5063512
(NE)-N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 42299994
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
(E)-1-(2-hydroxyphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887381
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3336064
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168534891
3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
CID 85286845
3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid
CID 126193417

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 19558757) is (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cccc(OC)c2OCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is KDVOAVMSTPLGII-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H20Cl2O4/c1-28-19-10-7-17(8-11-19)22(27)13-9-18-4-3-5-23(29-2)24(18)30-15-16-6-12-20(25)21(26)14-16/h3-14H,15H2,1-2H3/b13-9+.
What are the key properties of (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 443.33 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19558757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).